PC-Compounds ::= { { id { id cid 5960404 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, element { o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21, 21 }, aid2 { 18, 37, 19, 38, 22, 23, 24, 8, 16, 33, 9, 17, 34, 24, 35, 24, 36, 12, 14, 16, 13, 15, 17, 18, 25, 19, 26, 20, 27, 21, 28, 29, 30, 22, 23, 22, 31, 23, 32 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 12, lbottom 14, right 16, rtop 6, rbottom 29, parity same, type planar }, planar { left 11, ltop 13, lbottom 15, right 17, rtop 30, rbottom 7, parity opposite, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 64797, 10, -4 }, { -78241, 10, -4 }, { 84143, 10, -4 }, { -82128, 10, -4 }, { 595, 10, -4 }, { 23538, 10, -4 }, { -22753, 10, -4 }, { 11484, 10, -4 }, { -10905, 10, -4 }, { 46675, 10, -4 }, { -45593, 10, -4 }, { 4966, 10, -3 }, { -56125, 10, -4 }, { 57158, 10, -4 }, { -48223, 10, -4 }, { 34387, 10, -4 }, { -33591, 10, -4 }, { 61929, 10, -4 }, { -6824, 10, -3 }, { 6953, 10, -3 }, { -602, 10, -2 }, { 72828, 10, -4 }, { -71131, 10, -4 }, { 405, 10, -4 }, { 41911, 10, -4 }, { -5404, 10, -3 }, { 54891, 10, -4 }, { -40548, 10, -4 }, { 322, 10, -2 }, { -31657, 10, -4 }, { 77409, 10, -4 }, { -62261, 10, -4 }, { 24019, 10, -4 }, { -23026, 10, -4 }, { 11284, 10, -4 }, { -11021, 10, -4 }, { 56729, 10, -4 }, { -86068, 10, -4 } }, y { { 25927, 10, -4 }, { 7715, 10, -4 }, { 8907, 10, -4 }, { 9547, 10, -4 }, { 4224, 10, -4 }, { -4553, 10, -4 }, { -9735, 10, -4 }, { -10961, 10, -4 }, { -13468, 10, -4 }, { -5977, 10, -4 }, { -2459, 10, -4 }, { 778, 10, -3 }, { 716, 10, -4 }, { -14333, 10, -4 }, { -1307, 10, -4 }, { -10896, 10, -4 }, { -6411, 10, -4 }, { 12905, 10, -4 }, { 4695, 10, -4 }, { -956, 10, -3 }, { 2635, 10, -4 }, { 4475, 10, -4 }, { 5938, 10, -4 }, { -5805, 10, -4 }, { 14099, 10, -4 }, { -182, 10, -4 }, { -24595, 10, -4 }, { -3604, 10, -4 }, { -21181, 10, -4 }, { -7219, 10, -4 }, { -15711, 10, -4 }, { 3529, 10, -4 }, { 5012, 10, -4 }, { -9667, 10, -4 }, { -19051, 10, -4 }, { -21888, 10, -4 }, { 30024, 10, -4 }, { 1034, 10, -3 } }, z { { -563, 10, -3 }, { -15992, 10, -4 }, { 5287, 10, -4 }, { 1166, 10, -3 }, { 5244, 10, -4 }, { -7041, 10, -4 }, { 1477, 10, -4 }, { -8484, 10, -4 }, { -4364, 10, -4 }, { -197, 10, -4 }, { -1624, 10, -4 }, { -3871, 10, -4 }, { -11146, 10, -4 }, { 5428, 10, -4 }, { 12627, 10, -4 }, { -1974, 10, -4 }, { -5946, 10, -4 }, { -2161, 10, -4 }, { -7008, 10, -4 }, { 7283, 10, -4 }, { 17132, 10, -4 }, { 3604, 10, -4 }, { 7593, 10, -4 }, { -1895, 10, -4 }, { -8069, 10, -4 }, { -2177, 10, -3 }, { 8157, 10, -4 }, { 1993, 10, -3 }, { 809, 10, -4 }, { -1662, 10, -3 }, { 11469, 10, -4 }, { 27735, 10, -4 }, { -10292, 10, -4 }, { 11588, 10, -4 }, { -14592, 10, -4 }, { -10008, 10, -4 }, { -9197, 10, -4 }, { -10846, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "005AF2D400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 563754, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 58962, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 17894352189310416535", "10066227 49 10880005648517665444", "10087517 78 17846503582807248017", "10454371 7 13901641688312383523", "11315181 36 18060135454105830103", "11524674 6 15936415550399976131", "12166972 35 10809348836361911126", "125118 31 17967253083208366892", "13533116 47 17895188862764011722", "13673619 4 10953457440047030846", "13885169 127 15719389508703147319", "14178184 131 11386956384237165673", "14251764 18 17917709102103106843", "14251764 46 17988924465807471590", "15183329 4 17561366188107837329", "15348495 7 17241055416974254320", "15461852 350 16415473879113220063", "15690457 1 11602538736879178416", "15716309 27 11674881087159277239", "16989713 51 16486397937067273807", "17093844 174 17530964683996274499", "17134984 74 12391518585994899380", "1818759 1 11746934261828884160", "195137 175 17989488532483947553", "20157964 124 18411419493278940342", "20281389 69 18333732407441788940", "21150785 3 15339119052349016535", "21267235 1 7781521434438734878", "22224240 67 17894912932136431867", "22956985 138 12903476411482771568", "23035841 295 12612756813455299355", "23081809 10 17131837529784684279", "246663 6 7853854996561267526", "33532 11 8646773287468812484", "397830 11 17459200740170335664", "4093350 32 17095796629748010002", "4325135 7 17918275341933112908", "4340502 62 17458063764128951394", "504843 32 18200872976310142903", "5758199 1 17846781793329179751", "636775 8 16271633591162826989", "68570916 9 17023761154522831518", "9953998 17 17749115496255577515" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44464, 10, -2 }, { 299, 10, -1 }, { 142, 10, -2 }, { 118, 10, -2 }, { 235, 10, -2 }, { 45, 10, -2 }, { -15, 10, -2 }, { 1077, 10, -2 }, { -418, 10, -2 }, { -282, 10, -2 }, { 13, 10, -2 }, { 241, 10, -2 }, { 1, 10, -1 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 941647, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2452, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 202, 166, 247, 156, 189, 5, 127, 161, 240, 12, 253, 11, 219, 7, 218, 190, 187, 179, 6, 255, 125, 20, 227, 164, 214, 136, 81, 223, 233, 78, 197, 15, 139, 213, 1, 215, 251, 70, 109, 220, 235, 163, 258, 244, 53, 208, 50, 204, 144, 52, 112, 23, 200, 243, 188, 3, 225, 65, 196, 117, 178, 4, 211, 13, 193, 100, 236, 170, 158, 159, 234, 217, 176, 21, 129, 32, 165, 80, 48, 203, 86, 160, 216, 257, 95, 261, 177, 118, 145, 14, 210, 84, 207, 146, 140, 230, 116, 38, 85, 221, 153, 167, 199, 192, 42, 93, 175, 155, 212, 103, 22, 249, 113, 239, 151, 250, 131, 252, 262, 51, 149, 130, 206, 61, 231, 10, 169, 89, 194, 56, 142, 256, 171, 57, 138, 201, 94, 58, 114, 92, 185, 106, 248, 72, 135, 232, 184, 180, 128, 224, 79, 76, 67, 157, 148, 168, 121, 66, 259, 74, 183, 110, 152, 77, 59, 97, 105, 238, 122, 96, 88, 147, 33, 172, 222, 115, 245, 104, 260, 91, 30, 54, 242, 107, 132, 173, 124, 44, 241, 246, 62, 209, 82, 69, 45, 28, 141, 186, 49, 27, 229, 198, 68, 63, 254, 237, 98, 8, 41, 181, 226, 18, 150, 47, 99, 83, 191, 154, 195, 55, 60, 17, 39, 64, 43, 205, 126, 119, 9, 36, 102, 19, 29, 73, 123, 90, 46, 174, 87, 137, 26, 133, 134, 120, 31, 143, 35, 108, 37, 34, 24, 182, 162, 228, 75, 25, 111, 101, 16, 71, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.53", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.05", "17 -0.05", "18 0.09", "19 0.09", "2 -0.53", "20 -0.14", "21 -0.14", "22 0.54", "23 0.54", "24 0.69", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.4", "35 0.37", "36 0.37", "37 0.45", "38 0.45", "4 -0.57", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.41", "9 -0.41" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 donor", "6 10 12 14 18 20 22 rings", "6 11 13 15 19 21 23 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 450 } } }